9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C25H28ClNO3 — CID 3761355

About 9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3761355) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is 9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 3761355
• Molecular Formula: C25H28ClNO3
• Molecular Weight: 425.96 g/mol
• Exact Mass: 425.18
• IUPAC Name: 9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: CCCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1ccc(C(C)CC)cc1)C3
• InChI: InChI=1S/C25H28ClNO3/c1-4-6-7-18-12-23(28)30-24-20(18)13-22(26)25-21(24)14-27(15-29-25)19-10-8-17(9-11-19)16(3)5-2/h8-13,16H,4-7,14-15H2,1-3H3
• InChIKey: GSYOCGJPUUEZTB-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.96
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3761355) is 9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

What is the SMILES notation for 9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The canonical SMILES for 9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1ccc(C(C)CC)cc1)C3.

What is the InChIKey of 9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The InChIKey is GSYOCGJPUUEZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3/c1-4-6-7-18-12-23(28)30-24-20(18)13-22(26)25-21(24)14-27(15-29-25)19-10-8-17(9-11-19)16(3)5-2/h8-13,16H,4-7,14-15H2,1-3H3.

What are the key properties of 9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 425.96 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3761355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).